1-Methylbarbitursure

1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione

HCID 75722CAS 2565-47-1

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Grundinformationen

Standard-SMILES: CN1C(=O)CC(=O)NC1=O
InChIKey: DCGGMHIZEAHUJL-UHFFFAOYSA-N
Summenformel: C5H6N2O3
Durchschnittliche Molmasse: 142,11 g/mol
Monoisotopische Masse: 142,03784205

Namen und Bezeichner

Bevorzugter Name: 1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
IUPAC: 1-methyl-1,3-diazinane-2,4,6-trione
Lokaler Name: 1-Methylbarbitursure
Englischer Name: N-Methylbarbituric acid
Summenformel: C5H6N2O3
Molmasse: 142.11

Namen und Synonyme

2565-47-11-Methyl barbituric acid1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione23M53AD2J7NSC-81440DTXSID70180348RefChem:433627DTXCID80102839219-894-0n-methylbarbituric acid1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione1-Methylbarbituric acid

Weitere Namen anzeigen

N-Methylbarituric Acidalogliptina impurity 5alogliptin impurities2N-Methylbarituric Acid 1alogliptin impurities149

1-methyl-1,3-diazinane-2,4,6-trioneMFCD001279152,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-3-Methylbarbituric acidTrelagliptin Impurity 401-methyl-1,3,5-trihydropyrimidine-2,4,6-trioneAlogliptin-17N-Methylbarbiturate

Datenbank-Bezeichner

CAS: 2565-47-1
PubChem CID: 75722
DTXSID: DTXSID70180348
UNII: 23M53AD2J7
EC Number: 219-894-0
Nikkaji: J137.962C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,8
Polarare Oberfläche (TPSA): 66,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Schmelzpunkt: 132 °C · 132 °C
Dichte: 1.379 · 1.379±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Sparingly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 1 · pK1:4.35(+1) (25°C)
Farbe: White to Off-White
InChI: InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
InChIKey: DCGGMHIZEAHUJL-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C(=O)CC(=O)N1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2933599590

Chemie und Industrie

Anwendungen

Verwenden1-Methylbarbituric Acid is an impurity of Trelagliptin. Trelagliptin (Zafatek) is a pharmaceutical drug used for the treatment of type 2 diabetes.